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Commit 1288c4c4 authored by Pardini, Lorenzo (lopa)'s avatar Pardini, Lorenzo (lopa)
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parser/parser-elastic/parser_elastic.py
+ 89
− 26
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......@@ -34,9 +34,9 @@ class SampleContext(object):
# print("SGN=",SGN)
elCode = section['x_elastic_code']
elasticGIndex = backend.openSection("section_single_configuration_calculation")
# self.mainFile = self.parser.fIn.name #####exciting sbt -> zip file####
# self.mainFilePath = self.mainFile[0:-12] #####exciting sbt -> zip file####
self.mainFilePath = self.mainFileUri[0:-12] #####exciting LOCAL HOME or from NOMAD URI nmd:// #######
self.mainFile = self.parser.fIn.name #####exciting sbt -> zip file####
self.mainFilePath = self.mainFile[0:-12] #####exciting sbt -> zip file####
# self.mainFilePath = self.mainFileUri[0:-12] #####exciting LOCAL HOME or from NOMAD URI nmd:// #######
mdr = float(section['x_elastic_max_lagrangian_strain'][0])
ordr = int(section['x_elastic_elastic_constant_order'][0])
nds = int(section['x_elastic_number_of_distorted_structures'][0])
......@@ -398,28 +398,81 @@ class SampleContext(object):
ECMat[i][j] = float(ECMat[i][j])
complMat[i][j] = float(complMat[i][j])
backend.addValue("x_elastic_deformation_types", defTyp)
backend.addValue("x_elastic_number_of_deformations", defNum)
backend.addValue("x_elastic_energy_strain_eta_values", eta)
backend.addValue("x_elastic_energy_strain_energy_values", energy)
backend.addValue('x_elastic_d2E_number_of_eta_polinomial_2nd',polFit2)
backend.addValue('x_elastic_d2E_number_of_eta_polinomial_4th',polFit4)
backend.addValue('x_elastic_d2E_number_of_eta_polinomial_6th',polFit6)
backend.addValue('x_elastic_d2E_d2E_values_2nd',d2E2_val)
backend.addValue('x_elastic_d2E_d2E_values_4th',d2E4_val)
backend.addValue('x_elastic_d2E_d2E_values_6th',d2E6_val)
backend.addValue('x_elastic_d2E_eta_values_2nd',d2E2_eta)
backend.addValue('x_elastic_d2E_eta_values_4th',d2E4_eta)
backend.addValue('x_elastic_d2E_eta_values_6th',d2E6_eta)
backend.addValue('x_elastic_cross_number_of_eta_polinomial_2nd',polFit2Cross)
backend.addValue('x_elastic_cross_number_of_eta_polinomial_4th',polFit4Cross)
backend.addValue('x_elastic_cross_number_of_eta_polinomial_6th',polFit6Cross)
backend.addValue('x_elastic_cross_cross_values_2nd',CrossVal2_val)
backend.addValue('x_elastic_cross_cross_values_4th',CrossVal4_val)
backend.addValue('x_elastic_cross_cross_values_6th',CrossVal6_val)
backend.addValue('x_elastic_cross_eta_values_2nd',CrossVal2_eta)
backend.addValue('x_elastic_cross_eta_values_4th',CrossVal4_eta)
backend.addValue('x_elastic_cross_eta_values_6th',CrossVal6_eta)
# backend.addValue("x_elastic_deformation_types", defTyp)
# backend.addValue("x_elastic_number_of_deformations", defNum)
elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams")
backend.addValue("x_elastic_strain_diagram_type", "energy")
backend.addValue("x_elastic_strain_diagram_number_of_eta", len(eta))
backend.addValue("x_elastic_strain_diagram_eta_values", eta)
backend.addValue("x_elastic_strain_diagram_values", energy)
backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex)
elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams")
backend.addValue("x_elastic_strain_diagram_type", "cross")
backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 2)
backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit2Cross)
backend.addValue("x_elastic_strain_diagram_eta_values", CrossVal2_eta)
backend.addValue("x_elastic_strain_diagram_values", CrossVal2_val)
backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex)
elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams")
backend.addValue("x_elastic_strain_diagram_type", "cross")
backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 4)
backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit4Cross)
backend.addValue("x_elastic_strain_diagram_eta_values", CrossVal4_eta)
backend.addValue("x_elastic_strain_diagram_values", CrossVal4_val)
backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex)
elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams")
backend.addValue("x_elastic_strain_diagram_type", "cross")
backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 6)
backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit6Cross)
backend.addValue("x_elastic_strain_diagram_eta_values", CrossVal6_eta)
backend.addValue("x_elastic_strain_diagram_values", CrossVal6_val)
backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex)
elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams")
backend.addValue("x_elastic_strain_diagram_type", "d2E")
backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 2)
backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit2)
backend.addValue("x_elastic_strain_diagram_eta_values", d2E2_eta)
backend.addValue("x_elastic_strain_diagram_values", d2E2_val)
backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex)
elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams")
backend.addValue("x_elastic_strain_diagram_type", "d2E")
backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 4)
backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit4)
backend.addValue("x_elastic_strain_diagram_eta_values", d2E4_eta)
backend.addValue("x_elastic_strain_diagram_values", d2E4_val)
backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex)
elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams")
backend.addValue("x_elastic_strain_diagram_type", "d2E")
backend.addValue("x_elastic_strain_diagram_polinomial_fit_order", 6)
backend.addValue("x_elastic_strain_diagram_number_of_eta", polFit6)
backend.addValue("x_elastic_strain_diagram_eta_values", d2E6_eta)
backend.addValue("x_elastic_strain_diagram_values", d2E6_val)
backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex)
# backend.addValue('x_elastic_d2E_number_of_eta_polinomial_2nd',polFit2)
# backend.addValue('x_elastic_d2E_number_of_eta_polinomial_4th',polFit4)
# backend.addValue('x_elastic_d2E_number_of_eta_polinomial_6th',polFit6)
# backend.addValue('x_elastic_d2E_d2E_values_2nd',d2E2_val)
# backend.addValue('x_elastic_d2E_d2E_values_4th',d2E4_val)
# backend.addValue('x_elastic_d2E_d2E_values_6th',d2E6_val)
# backend.addValue('x_elastic_d2E_eta_values_2nd',d2E2_eta)
# backend.addValue('x_elastic_d2E_eta_values_4th',d2E4_eta)
# backend.addValue('x_elastic_d2E_eta_values_6th',d2E6_eta)
# backend.addValue('x_elastic_cross_number_of_eta_polinomial_2nd',polFit2Cross)
# backend.addValue('x_elastic_cross_number_of_eta_polinomial_4th',polFit4Cross)
# backend.addValue('x_elastic_cross_number_of_eta_polinomial_6th',polFit6Cross)
# backend.addValue('x_elastic_cross_cross_values_2nd',CrossVal2_val)
# backend.addValue('x_elastic_cross_cross_values_4th',CrossVal4_val)
# backend.addValue('x_elastic_cross_cross_values_6th',CrossVal6_val)
# backend.addValue('x_elastic_cross_eta_values_2nd',CrossVal2_eta)
# backend.addValue('x_elastic_cross_eta_values_4th',CrossVal4_eta)
# backend.addValue('x_elastic_cross_eta_values_6th',CrossVal6_eta)
backend.addValue('x_elastic_2nd_order_constants_notation_matrix',voigtMat)
backend.addValue('x_elastic_2nd_order_constants_matrix',ECMat)
backend.addValue('x_elastic_2nd_order_constants_compliance_matrix',complMat)
......@@ -437,6 +490,8 @@ class SampleContext(object):
backend.addValue('x_elastic_Hill_Poisson_ratio',nu_H)
backend.addValue('x_elastic_eigenvalues',EC_eigen)
backend.closeSection("section_single_configuration_calculation", elasticGIndex)
backend.addValue("x_elastic_deformation_types", defTyp)
backend.addValue("x_elastic_number_of_deformations", defNum)
elif ordr == 3:
f = open ('ElaStic_'+str(ordr)+'rd.out','r')
......@@ -931,8 +986,16 @@ class SampleContext(object):
ECmat[5][5][2] = C144
# print("ECmat= ",ECmat)
elasticSIndex = backend.openSection("x_elastic_section_strain_diagrams")
backend.addValue("x_elastic_strain_diagram_type", "energy")
backend.addValue("x_elastic_strain_diagram_number_of_eta", len(eta))
backend.addValue("x_elastic_strain_diagram_eta_values", eta)
backend.addValue("x_elastic_strain_diagram_values", energy)
backend.closeSection("x_elastic_section_strain_diagrams", elasticSIndex)
backend.addValue('x_elastic_3rd_order_constants_matrix',ECmat)
backend.closeSection("section_single_configuration_calculation", elasticGIndex)
backend.addValue("x_elastic_deformation_types", defTyp)
backend.addValue("x_elastic_number_of_deformations", defNum)
mainFileDescription = \
SM(name = 'root',
......
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